tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate

C11H18N2O4 — CID 126732205

IUPACtert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate
SMILESC#C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC
InChIInChI=1S/C11H18N2O4/c1-7-8(9(14)13(5)16-6)12-10(15)17-11(2,3)4/h1,8H,2-6H3,(H,12,15)/t8-/m0/s1
InChIKeyVICWSTGMNOSSAT-QMMMGPOBSA-N
MW242.27 g/mol
LogP0.53
Rot. Bonds3

About tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate

tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate (PubChem CID 126732205) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate
PubChem CID126732205
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nametert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate
SMILESC#C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC
InChIInChI=1S/C11H18N2O4/c1-7-8(9(14)13(5)16-6)12-10(15)17-11(2,3)4/h1,8H,2-6H3,(H,12,15)/t8-/m0/s1
InChIKeyVICWSTGMNOSSAT-QMMMGPOBSA-N
XLogP0.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
CID 11790189
tert-butyl N-[(3S)-4-oxopent-1-yn-3-yl]carbamate
CID 126732212
tert-butyl N-[(2S)-4-hydroxy-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate
CID 10858271
tert-butyl N-[1-[methoxy(methyl)amino]-2-methyl-1-oxopentan-3-yl]carbamate
CID 118024739
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-methyl-1-oxohexan-2-yl]carbamate
CID 22942156
tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate
CID 85093744
tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate
CID 167012498
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
CID 58241875
methyl 2-(methoxycarbonylamino)but-3-ynoate
CID 167715833
tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate
CID 85365205
tert-butyl N-[(3R)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl]carbamate
CID 24824434
tert-butyl (2R)-4-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 57382108

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate (CID 126732205) is tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate is C#C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC.
What is the InChIKey of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate?
The InChIKey is VICWSTGMNOSSAT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-7-8(9(14)13(5)16-6)12-10(15)17-11(2,3)4/h1,8H,2-6H3,(H,12,15)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate?
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate has a molecular weight of 242.27 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate is sourced from PubChem (CID 126732205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).